6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone

C19H18F3N3O3 — CID 163930553

IUPAC6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone
SMILESO=C(c1ccc(CCc2cccc(OC(F)(F)F)c2)nn1)N1CCC12COC2
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-3-1-2-13(10-15)4-5-14-6-7-16(24-23-14)17(26)25-9-8-18(25)11-27-12-18/h1-3,6-7,10H,4-5,8-9,11-12H2
InChIKeyRIHVWKPZZRTSDP-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.78
Rot. Bonds5

About 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone

6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone (PubChem CID 163930553) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone.

Molecular Properties

Compound Name6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone
PubChem CID163930553
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone
SMILESO=C(c1ccc(CCc2cccc(OC(F)(F)F)c2)nn1)N1CCC12COC2
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-3-1-2-13(10-15)4-5-14-6-7-16(24-23-14)17(26)25-9-8-18(25)11-27-12-18/h1-3,6-7,10H,4-5,8-9,11-12H2
InChIKeyRIHVWKPZZRTSDP-UHFFFAOYSA-N
XLogP2.78
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152512357
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanone
CID 138035921
2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone
CID 163769932
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 150655820
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxylic acid
CID 107105272
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 64503594
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466

Frequently Asked Questions

What is the IUPAC name of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone?
The IUPAC name of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone (CID 163930553) is 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone.
What is the SMILES notation for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone?
The canonical SMILES for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone is O=C(c1ccc(CCc2cccc(OC(F)(F)F)c2)nn1)N1CCC12COC2.
What is the InChIKey of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone?
The InChIKey is RIHVWKPZZRTSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-3-1-2-13(10-15)4-5-14-6-7-16(24-23-14)17(26)25-9-8-18(25)11-27-12-18/h1-3,6-7,10H,4-5,8-9,11-12H2.
What are the key properties of 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone?
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone has a molecular weight of 393.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone is sourced from PubChem (CID 163930553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).